ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate

C23H20Cl2N2O4 — CID 14117326

IUPACethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cc3cc(Cl)c4[nH]c(C(=O)OCC)cc4c3)cc(Cl)c2[nH]1
InChIInChI=1S/C23H20Cl2N2O4/c1-3-30-22(28)18-10-14-6-12(8-16(24)20(14)26-18)5-13-7-15-11-19(23(29)31-4-2)27-21(15)17(25)9-13/h6-11,26-27H,3-5H2,1-2H3
InChIKeyVWEFWZNSSOTNIP-UHFFFAOYSA-N
MW459.33 g/mol
LogP5.90
Rot. Bonds6

About ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate

ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate (PubChem CID 14117326) has the molecular formula C23H20Cl2N2O4 and a molecular weight of 459.33 g/mol. Its IUPAC name is ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate
PubChem CID14117326
Molecular FormulaC23H20Cl2N2O4
Molecular Weight459.33 g/mol
Exact Mass458.08
IUPAC Nameethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Cc3cc(Cl)c4[nH]c(C(=O)OCC)cc4c3)cc(Cl)c2[nH]1
InChIInChI=1S/C23H20Cl2N2O4/c1-3-30-22(28)18-10-14-6-12(8-16(24)20(14)26-18)5-13-7-15-11-19(23(29)31-4-2)27-21(15)17(25)9-13/h6-11,26-27H,3-5H2,1-2H3
InChIKeyVWEFWZNSSOTNIP-UHFFFAOYSA-N
XLogP5.90
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate (CID 14117326) is ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(Cc3cc(Cl)c4[nH]c(C(=O)OCC)cc4c3)cc(Cl)c2[nH]1.
What is the InChIKey of ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate?
The InChIKey is VWEFWZNSSOTNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4/c1-3-30-22(28)18-10-14-6-12(8-16(24)20(14)26-18)5-13-7-15-11-19(23(29)31-4-2)27-21(15)17(25)9-13/h6-11,26-27H,3-5H2,1-2H3.
What are the key properties of ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate?
ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate has a molecular weight of 459.33 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-[(7-chloro-2-ethoxycarbonyl-1H-indol-5-yl)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 14117326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).